Departament de Química

May 10, 2024 | academic.oup.com | Dipartimento di Chimica |Departament de Química |Biologia e Biotecnologie

Despite hydrogen sulfide (H S) has been predicted to be the major reservoir of S-bearing species on the icy mantles of interstellar grains, no solid H S has been detected so far. A crucial parameter that governs whether or not a species remains frozen onto the grain mantles is its binding energy (BE). We present a new computational study of the H S BE on a large amorphous water ice surface, constituted by 200 water molecules.

Mar 15, 2024 | onlinelibrary.wiley.com | Departament de Química

Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces Eric Mates-Torresa* and Albert Rimolaa* aDepartament de Química, Universitat Autònoma de Barcelona, Campus de la UAB, Bellaterra, Barcelona 08193, Spain*Correspondence e-mail: [email protected], [email protected] Edited by P.

Mar 3, 2024 | academic.oup.com | Departament de Química |Universitat de Girona

SPMweb is the online webserver of the Shortest Path Map (SPM) tool for identifying the key conformationally-relevant positions of a given enzyme structure and dynamics. The server is built on top of the DynaComm.py code and enables the calculation and visualization of the SPM pathways.

Dec 19, 2023 | pubs.rsc.org | Departament de Química |Universitat de Girona |Naeimeh Bahri-Laleh |Iran Polymer

%VBur index and steric maps: from predictive catalysis to machine learning Steric indices are parameters used in chemistry to describe the spatial arrangement of atoms or groups of atoms in molecules. They are important in determining the reactivity, stability, and physical properties of chemical compounds.

Dec 19, 2023 | academic.oup.com | Departament de Química |Dipartimento di Chimica |Nanostructured Interfaces

On Earth, sulphur is one of the key elements that contributes to the engine of life. It is an essential component of our bodies, as it is found in amino acids such as cysteine and methionine, in coenzyme A, in vitamin B1 and biotin, in antioxidants as glutathione, and in many more molecules (Voet, Voet & Pratt 2008).